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(2S)-Norbornane-2-carboxylic acid |
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ID: API-42903 CAS:934-29-2 Supplier:APIchem SMILES:OC(=O)[C@@H]1C2CC(C1)CC2 ChemMol.com FORMULA: C8H12O2
MASS: 140.1797
EXACT MASS: 140.0837296
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
C 3 3.7003 2.9653 0.0000
C 4 4.5300 3.9525 1.0001 0.0000
C 5 4.8541 4.6914 2.0063 1.2280 0.0000
C 6 1.7320 1.7320 2.0000 2.7980 3.2043 0.0000
C 7 2.2128 2.7104 2.2361 2.7229 2.7229 1.0001
C 8 5.0080 3.6567 1.9828 2.3344 3.5588 3.5722
C 9 5.6028 4.4365 2.1009 1.9829 3.1032 4.0089
C 10 1.0000 1.0000 2.7979 3.6956 4.1968 1.0000
H 11 3.4005 2.4442 0.6199 1.5996 2.6190 1.8132
H 12 4.1224 3.3935 0.4364 0.6200 1.7668 2.4091
H 13 5.4740 5.2750 2.4861 1.5717 0.6200 3.8194
H 14 4.6554 4.7174 2.3139 1.7253 0.6200 3.1074
H 15 1.9143 1.2963 1.8535 2.7818 3.4123 0.6200
H 16 2.6872 3.3281 2.5383 2.8142 2.5347 1.6190
H 17 1.8090 2.7008 2.8120 3.3416 3.3061 1.1954
H 18 4.6612 3.1945 2.1032 2.6789 3.9019 3.3693
H 19 5.5301 4.0899 2.6010 2.8874 4.0975 4.1557
H 20 6.0694 4.7941 2.6821 2.6011 3.7015 4.5306
H 21 6.0622 4.9854 2.4345 2.0516 3.0124 4.4140
H 22 0.6200 1.8397 4.2060 5.0753 5.4535 2.2900
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 4.1118 0.0000
C 9 4.3362 1.0000 0.0000
C 10 1.8478 4.0089 4.6240 0.0000
H 11 2.3237 1.7969 2.2102 2.4376 0.0000
H 12 2.5437 1.9165 1.8301 3.2308 0.9906 0.0000
H 13 3.3363 3.8031 3.1993 4.8090 3.1060 2.1770
H 14 2.4556 4.0472 3.6721 4.1062 2.8898 2.1708
H 15 1.5906 3.1338 3.6886 0.9539 1.4886 2.2888
H 16 0.6200 4.4931 4.5985 2.4440 2.7486 2.7697
H 17 0.6200 4.6238 4.9113 1.7316 2.8270 3.1416
H 18 4.0368 0.6200 1.6185 3.6644 1.7369 2.1635
H 19 4.7255 0.6200 1.1993 4.5306 2.4050 2.5142
H 20 4.9165 1.1534 0.6200 5.0777 2.7178 2.4379
H 21 4.6280 1.6186 0.6201 5.1019 2.6649 2.0847
H 22 2.8316 5.3626 6.0256 1.4158 3.8515 4.6360
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.0299 0.0000
H 15 4.0067 3.4212 0.0000
H 16 3.1176 2.1462 2.1997 0.0000
H 17 3.9120 2.9879 1.8107 0.8924 0.0000
H 18 4.2164 4.3343 2.8603 4.4847 4.4942 0.0000
H 19 4.2908 4.6113 3.6888 5.1126 5.2290 0.8957
H 20 3.7589 4.2796 4.1639 5.2004 5.4799 1.7272
H 21 2.9875 3.6169 4.1533 4.8194 5.2256 2.2379
H 22 6.0732 5.2693 2.3696 3.3051 2.4228 4.9637
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 1.0000 0.0000
H 21 1.7392 0.8575 0.0000
H 22 5.8503 6.4593 6.5141 0.0000
ATOMIC CHARGES
O 1 -0.4804126644
O 2 -0.2506969442
C 3 -0.0278638511
C 4 -0.0400002023
C 5 -0.0465873845
C 6 0.0593497156
C 7 -0.0369995504
C 8 -0.0491958889
C 9 -0.0499086308
C 10 0.3080916305
H 11 0.0308698821
H 12 0.0301071779
H 13 0.0270798083
H 14 0.0270798083
H 15 0.0416089952
H 16 0.0275834488
H 17 0.0275834488
H 18 0.0268227245
H 19 0.0268227245
H 20 0.0268026709
H 21 0.0268026709
H 22 0.2950604101
BOND ANGLES
22 1 10 HO O3 C2 120.002
10 1 22 C2 O3 HO 120.002
6 3 5 C3 C3 C3 106.222
3 5 13 C3 C3 HC 135.384
3 5 14 C3 C3 HC 112.301
8 3 5 C3 C3 C3 126.277
3 5 13 C3 C3 HC 135.384
3 5 14 C3 C3 HC 112.301
11 3 5 HC C3 C3 169.969
3 5 13 C3 C3 HC 135.384
3 5 14 C3 C3 HC 112.301
5 3 6 C3 C3 C3 106.222
3 6 7 C3 C3 C3 89.999
3 6 10 C3 C3 C2 134.999
3 6 15 C3 C3 HC 67.496
8 3 6 C3 C3 C3 127.501
3 6 7 C3 C3 C3 89.999
3 6 10 C3 C3 C2 134.999
3 6 15 C3 C3 HC 67.496
11 3 6 HC C3 C3 63.747
3 6 7 C3 C3 C3 89.999
3 6 10 C3 C3 C2 134.999
3 6 15 C3 C3 HC 67.496
5 3 8 C3 C3 C3 126.277
3 8 9 C3 C3 C3 82.499
3 8 18 C3 C3 HC 92.504
3 8 19 C3 C3 HC 174.997
6 3 8 C3 C3 C3 127.501
3 8 9 C3 C3 C3 82.499
3 8 18 C3 C3 HC 92.504
3 8 19 C3 C3 HC 174.997
11 3 8 HC C3 C3 63.754
3 8 9 C3 C3 C3 82.499
3 8 18 C3 C3 HC 92.504
3 8 19 C3 C3 HC 174.997
5 3 11 C3 C3 HC 169.969
6 3 11 C3 C3 HC 63.747
8 3 11 C3 C3 HC 63.754
7 4 5 C3 C3 C3 76.968
4 5 13 C3 C3 HC 112.305
4 5 14 C3 C3 HC 135.380
9 4 5 C3 C3 C3 149.360
4 5 13 C3 C3 HC 112.305
4 5 14 C3 C3 HC 135.380
12 4 5 HC C3 C3 143.799
4 5 13 C3 C3 HC 112.305
4 5 14 C3 C3 HC 135.380
5 4 7 C3 C3 C3 76.968
4 7 16 C3 C3 HC 92.054
4 7 17 C3 C3 HC 175.883
9 4 7 C3 C3 C3 133.673
4 7 16 C3 C3 HC 92.054
4 7 17 C3 C3 HC 175.883
12 4 7 HC C3 C3 66.831
4 7 16 C3 C3 HC 92.054
4 7 17 C3 C3 HC 175.883
5 4 9 C3 C3 C3 149.360
4 9 20 C3 C3 HC 174.994
4 9 21 C3 C3 HC 87.499
7 4 9 C3 C3 C3 133.673
4 9 20 C3 C3 HC 174.994
4 9 21 C3 C3 HC 87.499
12 4 9 HC C3 C3 66.841
4 9 20 C3 C3 HC 174.994
4 9 21 C3 C3 HC 87.499
5 4 12 C3 C3 HC 143.799
7 4 12 C3 C3 HC 66.831
9 4 12 C3 C3 HC 66.841
14 5 13 HC C3 HC 112.315
13 5 14 HC C3 HC 112.315
10 6 7 C2 C3 C3 135.003
6 7 16 C3 C3 HC 175.881
6 7 17 C3 C3 HC 92.056
15 6 7 HC C3 C3 157.494
6 7 16 C3 C3 HC 175.881
6 7 17 C3 C3 HC 92.056
7 6 10 C3 C3 C2 135.003
15 6 10 HC C3 C2 67.503
7 6 15 C3 C3 HC 157.494
10 6 15 C2 C3 HC 67.503
17 7 16 HC C3 HC 92.063
16 7 17 HC C3 HC 92.063
18 8 9 HC C3 C3 175.004
8 9 20 C3 C3 HC 87.503
8 9 21 C3 C3 HC 174.998
19 8 9 HC C3 C3 92.497
8 9 20 C3 C3 HC 87.503
8 9 21 C3 C3 HC 174.998
9 8 18 C3 C3 HC 175.004
19 8 18 HC C3 HC 92.499
9 8 19 C3 C3 HC 92.497
18 8 19 HC C3 HC 92.499
21 9 20 HC C3 HC 87.496
20 9 21 HC C3 HC 87.496
TORSION ANGLES
22 1 10 2 0.026
22 1 10 6 179.974
6 3 5 4 179.974
6 3 5 13 179.974
6 3 5 14 0.026
8 3 5 4 0.026
8 3 5 13 0.026
8 3 5 14 179.974
11 3 5 4 179.974
11 3 5 13 179.974
11 3 5 14 0.026
5 3 6 7 0.026
5 3 6 10 179.974
5 3 6 15 179.974
8 3 6 7 179.974
8 3 6 10 0.026
8 3 6 15 0.026
11 3 6 7 179.974
11 3 6 10 0.026
11 3 6 15 0.026
5 3 8 9 0.026
5 3 8 18 179.974
5 3 8 19 0.026
6 3 8 9 179.974
6 3 8 18 0.026
6 3 8 19 179.974
11 3 8 9 179.974
11 3 8 18 0.026
11 3 8 19 179.974
7 4 5 3 0.026
7 4 5 13 179.974
7 4 5 14 0.026
9 4 5 3 179.974
9 4 5 13 0.026
9 4 5 14 179.974
12 4 5 3 0.026
12 4 5 13 179.974
12 4 5 14 0.026
5 4 7 6 179.974
5 4 7 16 0.026
5 4 7 17 179.974
9 4 7 6 0.026
9 4 7 16 179.974
9 4 7 17 0.026
12 4 7 6 0.026
12 4 7 16 179.974
12 4 7 17 0.026
5 4 9 8 179.974
5 4 9 20 0.026
5 4 9 21 0.026
7 4 9 8 0.026
7 4 9 20 179.974
7 4 9 21 179.974
12 4 9 8 0.026
12 4 9 20 179.974
12 4 9 21 179.974
3 6 7 4 0.026
3 6 7 16 0.026
3 6 7 17 179.974
10 6 7 4 179.974
10 6 7 16 179.974
10 6 7 17 0.026
15 6 7 4 0.026
15 6 7 16 0.026
15 6 7 17 179.974
3 6 10 1 179.974
3 6 10 2 0.026
7 6 10 1 0.026
7 6 10 2 179.974
15 6 10 1 179.974
15 6 10 2 0.026
3 8 9 4 0.026
3 8 9 20 179.974
3 8 9 21 179.974
18 8 9 4 0.026
18 8 9 20 179.974
18 8 9 21 179.974
19 8 9 4 179.974
19 8 9 20 0.026
19 8 9 21 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 6 is chiral: counterclockwise
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